methyl 3-(2-methylphenyl)iminobutanoate

C12H15NO2 — CID 54292999

IUPACmethyl 3-(2-methylphenyl)iminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccccc1C
InChIInChI=1S/C12H15NO2/c1-9-6-4-5-7-11(9)13-10(2)8-12(14)15-3/h4-7H,8H2,1-3H3/b13-10+
InChIKeyRYVCFMSWDOZZEX-JLHYYAGUSA-N
MW205.26 g/mol
LogP2.65
Rot. Bonds3

About methyl 3-(2-methylphenyl)iminobutanoate

methyl 3-(2-methylphenyl)iminobutanoate (PubChem CID 54292999) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-(2-methylphenyl)iminobutanoate.

Molecular Properties

Compound Namemethyl 3-(2-methylphenyl)iminobutanoate
PubChem CID54292999
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-(2-methylphenyl)iminobutanoate
SMILESCOC(=O)C/C(C)=N/c1ccccc1C
InChIInChI=1S/C12H15NO2/c1-9-6-4-5-7-11(9)13-10(2)8-12(14)15-3/h4-7H,8H2,1-3H3/b13-10+
InChIKeyRYVCFMSWDOZZEX-JLHYYAGUSA-N
XLogP2.65
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylphenyl)iminobutanoate?
The IUPAC name of methyl 3-(2-methylphenyl)iminobutanoate (CID 54292999) is methyl 3-(2-methylphenyl)iminobutanoate.
What is the SMILES notation for methyl 3-(2-methylphenyl)iminobutanoate?
The canonical SMILES for methyl 3-(2-methylphenyl)iminobutanoate is COC(=O)C/C(C)=N/c1ccccc1C.
What is the InChIKey of methyl 3-(2-methylphenyl)iminobutanoate?
The InChIKey is RYVCFMSWDOZZEX-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-6-4-5-7-11(9)13-10(2)8-12(14)15-3/h4-7H,8H2,1-3H3/b13-10+.
What are the key properties of methyl 3-(2-methylphenyl)iminobutanoate?
methyl 3-(2-methylphenyl)iminobutanoate has a molecular weight of 205.26 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylphenyl)iminobutanoate is sourced from PubChem (CID 54292999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).